#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7056282
loop_
_publ_author_name
'Chen, Zhaohui'
'Liu, Yaqin'
'Shi, Yunjing'
'Zhang, Wenyao'
'Jing, Qun'
'Fang, Yuan'
'Dong, Xiaoyu'
_publ_section_title
;
 M3V2B10O23 (M = Ca, Sr): Two new vanadoborates with new [V2B10O23]∞
 double layers
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6730
_journal_page_last               6735
_journal_paper_doi               10.1039/C6NJ04069A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'B10 Ca3 O23 V2'
_chemical_formula_weight         698.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.1260(10)
_cell_angle_beta                 103.6560(10)
_cell_angle_gamma                90.5940(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5251(3)
_cell_length_b                   11.4616(4)
_cell_length_c                   12.7135(5)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.82
_cell_volume                     837.09(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5500
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.7962
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.608
_refine_diff_density_min         -2.689
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0061(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+15.0643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                2566
_reflns_number_total             2960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj04069a2.cif
_cod_data_source_block           123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7056282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.19317(17) 0.74537(10) -0.00137(9) 0.0061(3) Uani 1 1 d .
Ca2 Ca 0.44988(18) 0.62255(11) 0.40278(11) 0.0128(3) Uani 1 1 d .
Ca3 Ca 0.04658(18) 0.87798(11) 0.60161(10) 0.0127(3) Uani 1 1 d .
V1 V 0.35861(18) 0.46299(11) 0.06860(10) 0.0226(3) Uani 1 1 d .
V2 V -0.3150(2) 0.93816(17) 0.06553(12) 0.0559(6) Uani 1 1 d .
B1 B 0.1981(10) 0.8785(6) 0.3213(6) 0.0119(13) Uani 1 1 d .
B2 B 0.9164(10) 0.7602(6) 0.3459(6) 0.0108(13) Uani 1 1 d .
B3 B 0.2710(10) 0.5989(6) 0.6339(6) 0.0120(13) Uani 1 1 d .
B4 B -0.0706(10) 0.6612(6) 0.6753(6) 0.0113(13) Uani 1 1 d .
B5 B -0.4121(10) 0.7465(6) 0.6622(6) 0.0098(12) Uani 1 1 d .
B6 B -0.4730(10) 0.9437(6) 0.6307(6) 0.0111(13) Uani 1 1 d .
B7 B 0.0503(11) 0.2925(7) -0.1476(6) 0.0193(15) Uani 1 1 d .
B8 B -0.0161(10) 0.5636(6) 0.3818(6) 0.0114(13) Uani 1 1 d .
B9 B 0.4177(10) 1.1407(6) 0.6270(6) 0.0117(13) Uani 1 1 d .
B10 B -0.1850(11) 0.7976(6) -0.1446(6) 0.0156(14) Uani 1 1 d .
O1 O -0.1281(7) 0.8615(4) -0.0225(4) 0.0235(10) Uani 1 1 d .
O2 O -0.3671(7) 0.8120(4) -0.2110(4) 0.0171(9) Uani 1 1 d .
O3 O 0.1141(7) 0.8050(4) 0.1906(4) 0.0178(9) Uani 1 1 d .
O4 O 0.1077(7) 0.3625(5) -0.0257(4) 0.0279(11) Uani 1 1 d .
O5 O 0.7308(6) 0.7842(4) 0.3963(4) 0.0144(9) Uani 1 1 d .
O6 O 0.3809(6) 0.8184(4) 0.3620(4) 0.0148(9) Uani 1 1 d .
O7 O 0.0371(6) 0.8823(4) 0.3820(3) 0.0114(8) Uani 1 1 d .
O8 O 0.3675(6) 1.0232(4) 0.6271(4) 0.0138(9) Uani 1 1 d .
O9 O -0.2680(6) 0.9869(4) 0.6524(4) 0.0144(9) Uani 1 1 d .
O10 O -0.2221(6) 0.7220(4) 0.6190(3) 0.0104(8) Uani 1 1 d .
O11 O 0.1315(6) 0.6847(4) 0.6510(4) 0.0142(9) Uani 1 1 d .
O12 O 0.4618(6) 0.6165(4) 0.6129(4) 0.0132(9) Uani 1 1 d .
O13 O 0.1317(6) 0.4804(4) 0.3716(4) 0.0131(8) Uani 1 1 d .
O14 O 0.0491(6) 0.6876(4) 0.4074(4) 0.0144(9) Uani 1 1 d .
O15 O 0.7761(6) 0.5230(4) 0.3719(4) 0.0141(9) Uani 1 1 d .
O16 O -0.0427(6) 0.7176(4) -0.1933(4) 0.0150(9) Uani 1 1 d .
O17 O -0.5446(6) 0.8208(4) 0.6057(3) 0.0125(8) Uani 1 1 d .
O18 O 0.1451(7) 0.3193(4) -0.2195(4) 0.0217(10) Uani 1 1 d .
O19 O -0.3899(15) 0.8204(9) 0.1262(8) 0.026(2) Uani 0.50 1 d P
O20 O -0.1850(9) 1.0385(5) 0.1921(4) 0.0383(13) Uani 1 1 d .
O21 O -0.5984(14) 0.9273(9) -0.0030(8) 0.0213(19) Uani 0.50 1 d P
O22 O 0.4106(14) 0.5717(8) 0.0034(8) 0.022(2) Uani 0.50 1 d P
O23 O 0.3156(16) 0.5546(8) 0.2000(8) 0.024(2) Uani 0.50 1 d P
O24 O -0.5091(15) 0.8618(11) 0.0473(11) 0.037(3) Uani 0.50 1 d P
O25 O 0.5440(19) 0.3831(11) 0.0971(10) 0.046(3) Uani 0.50 1 d P
O26 O 0.409(2) 0.4632(14) 0.1944(10) 0.049(3) Uani 0.50 1 d P
O27 O 0.311(2) 0.6058(13) 0.0856(13) 0.056(4) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O24 Ca1 O27 98.6(5) 1_655 .
O24 Ca1 O22 85.8(4) 1_655 .
O27 Ca1 O22 31.0(4) . .
O24 Ca1 O3 102.5(3) 1_655 .
O27 Ca1 O3 67.5(3) . .
O22 Ca1 O3 97.7(2) . .
O24 Ca1 O25 68.5(4) 1_655 2_665
O27 Ca1 O25 69.7(4) . 2_665
O22 Ca1 O25 38.8(4) . 2_665
O3 Ca1 O25 134.1(3) . 2_665
O24 Ca1 O16 113.9(3) 1_655 .
O27 Ca1 O16 134.4(4) . .
O22 Ca1 O16 118.2(2) . .
O3 Ca1 O16 129.33(15) . .
O25 Ca1 O16 92.8(3) 2_665 .
O24 Ca1 O4 158.1(3) 1_655 2_565
O27 Ca1 O4 69.1(4) . 2_565
O22 Ca1 O4 90.9(2) . 2_565
O3 Ca1 O4 56.48(14) . 2_565
O25 Ca1 O4 120.1(3) 2_665 2_565
O16 Ca1 O4 86.64(15) . 2_565
O24 Ca1 O21 29.9(3) 1_655 1_655
O27 Ca1 O21 128.5(4) . 1_655
O22 Ca1 O21 112.1(3) . 1_655
O3 Ca1 O21 111.2(2) . 1_655
O25 Ca1 O21 83.5(4) 2_665 1_655
O16 Ca1 O21 88.3(2) . 1_655
O4 Ca1 O21 156.0(2) 2_565 1_655
O24 Ca1 O1 114.2(3) 1_655 .
O27 Ca1 O1 136.6(3) . .
O22 Ca1 O1 160.0(2) . .
O3 Ca1 O1 77.94(15) . .
O25 Ca1 O1 147.7(3) 2_665 .
O16 Ca1 O1 55.85(14) . .
O4 Ca1 O1 70.27(17) 2_565 .
O21 Ca1 O1 87.5(2) 1_655 .
O24 Ca1 O19 29.4(3) 1_655 1_655
O27 Ca1 O19 69.7(4) . 1_655
O22 Ca1 O19 63.6(3) . 1_655
O3 Ca1 O19 86.2(2) . 1_655
O25 Ca1 O19 64.0(3) 2_665 1_655
O16 Ca1 O19 140.4(2) . 1_655
O4 Ca1 O19 132.4(2) 2_565 1_655
O21 Ca1 O19 59.0(3) 1_655 1_655
O1 Ca1 O19 134.5(2) . 1_655
O24 Ca1 B7 130.2(3) 1_655 2_565
O27 Ca1 B7 63.1(3) . 2_565
O22 Ca1 B7 92.9(3) . 2_565
O3 Ca1 B7 28.30(17) . 2_565
O25 Ca1 B7 130.9(3) 2_665 2_565
O16 Ca1 B7 110.33(17) . 2_565
O4 Ca1 B7 28.30(17) 2_565 2_565
O21 Ca1 B7 137.4(2) 1_655 2_565
O1 Ca1 B7 73.93(19) . 2_565
O19 Ca1 B7 109.0(2) 1_655 2_565
O24 Ca1 B10 119.1(3) 1_655 .
O27 Ca1 B10 142.3(4) . .
O22 Ca1 B10 142.3(2) . .
O3 Ca1 B10 103.22(17) . .
O25 Ca1 B10 120.8(3) 2_665 .
O16 Ca1 B10 28.06(17) . .
O4 Ca1 B10 75.51(18) 2_565 .
O21 Ca1 B10 89.2(2) 1_655 .
O1 Ca1 B10 27.87(17) . .
O19 Ca1 B10 147.9(2) 1_655 .
B7 Ca1 B10 91.0(2) 2_565 .
O23 Ca2 O15 90.7(3) . .
O23 Ca2 O13 81.0(3) . .
O15 Ca2 O13 117.67(14) . .
O23 Ca2 O26 28.9(4) . .
O15 Ca2 O26 67.1(3) . .
O13 Ca2 O26 79.2(3) . .
O23 Ca2 O6 71.8(2) . .
O15 Ca2 O6 119.21(14) . .
O13 Ca2 O6 116.13(14) . .
O26 Ca2 O6 98.1(3) . .
O23 Ca2 O5 87.9(3) . .
O15 Ca2 O5 69.47(13) . .
O13 Ca2 O5 166.72(14) . .
O26 Ca2 O5 94.6(3) . .
O6 Ca2 O5 52.70(13) . .
O23 Ca2 O17 140.0(3) . 1_655
O15 Ca2 O17 120.51(14) . 1_655
O13 Ca2 O17 102.33(13) . 1_655
O26 Ca2 O17 168.8(3) . 1_655
O6 Ca2 O17 71.18(13) . 1_655
O5 Ca2 O17 81.51(13) . 1_655
O23 Ca2 O12 153.4(3) . .
O15 Ca2 O12 97.86(13) . .
O13 Ca2 O12 72.71(13) . .
O26 Ca2 O12 136.7(3) . .
O6 Ca2 O12 123.59(13) . .
O5 Ca2 O12 118.66(13) . .
O17 Ca2 O12 53.10(12) 1_655 .
O23 Ca2 O14 83.0(3) . .
O15 Ca2 O14 169.13(14) . .
O13 Ca2 O14 52.68(12) . .
O26 Ca2 O14 104.1(3) . .
O6 Ca2 O14 67.18(13) . .
O5 Ca2 O14 118.89(13) . .
O17 Ca2 O14 69.20(12) 1_655 .
O12 Ca2 O14 84.24(13) . .
O23 Ca2 O12 94.7(2) . 2_666
O15 Ca2 O12 52.42(12) . 2_666
O13 Ca2 O12 66.79(12) . 2_666
O26 Ca2 O12 67.4(3) . 2_666
O6 Ca2 O12 164.85(14) . 2_666
O5 Ca2 O12 121.83(13) . 2_666
O17 Ca2 O12 123.57(13) 1_655 2_666
O12 Ca2 O12 71.53(14) . 2_666
O14 Ca2 O12 119.10(12) . 2_666
O23 Ca2 O10 154.1(3) . 1_655
O15 Ca2 O10 69.40(13) . 1_655
O13 Ca2 O10 122.43(13) . 1_655
O26 Ca2 O10 136.5(3) . 1_655
O6 Ca2 O10 102.91(13) . 1_655
O5 Ca2 O10 69.99(12) . 1_655
O17 Ca2 O10 51.90(11) 1_655 1_655
O12 Ca2 O10 50.29(11) . 1_655
O14 Ca2 O10 119.08(12) . 1_655
O12 Ca2 O10 86.21(12) 2_666 1_655
O23 Ca2 B5 170.6(3) . 1_655
O15 Ca2 B5 96.64(16) . 1_655
O13 Ca2 B5 100.57(16) . 1_655
O26 Ca2 B5 160.5(4) . 1_655
O6 Ca2 B5 99.43(16) . 1_655
O5 Ca2 B5 89.19(16) . 1_655
O17 Ca2 B5 30.61(15) 1_655 1_655
O12 Ca2 B5 30.87(15) . 1_655
O14 Ca2 B5 90.62(16) . 1_655
O12 Ca2 B5 94.40(15) 2_666 1_655
O10 Ca2 B5 29.34(14) 1_655 1_655
O20 Ca3 O9 84.22(18) 2_576 .
O20 Ca3 O8 80.05(17) 2_576 .
O9 Ca3 O8 116.02(13) . .
O20 Ca3 O14 142.62(18) 2_576 .
O9 Ca3 O14 126.39(14) . .
O8 Ca3 O14 100.37(13) . .
O20 Ca3 O11 73.54(18) 2_576 .
O9 Ca3 O11 118.61(13) . .
O8 Ca3 O11 115.17(13) . .
O14 Ca3 O11 72.66(13) . .
O20 Ca3 O10 88.23(16) 2_576 .
O9 Ca3 O10 69.88(13) . .
O8 Ca3 O10 166.00(14) . .
O14 Ca3 O10 84.30(13) . .
O11 Ca3 O10 53.37(12) . .
O20 Ca3 O5 154.66(17) 2_576 1_455
O9 Ca3 O5 73.91(13) . 1_455
O8 Ca3 O5 120.88(13) . 1_455
O14 Ca3 O5 53.41(12) . 1_455
O11 Ca3 O5 105.67(13) . 1_455
O10 Ca3 O5 72.50(12) . 1_455
O20 Ca3 O7 90.64(17) 2_576 2_576
O9 Ca3 O7 53.06(12) . 2_576
O8 Ca3 O7 65.51(12) . 2_576
O14 Ca3 O7 123.93(13) . 2_576
O11 Ca3 O7 163.40(13) . 2_576
O10 Ca3 O7 122.71(12) . 2_576
O5 Ca3 O7 86.39(12) 1_455 2_576
O20 Ca3 O17 81.75(17) 2_576 1_655
O9 Ca3 O17 162.93(14) . 1_655
O8 Ca3 O17 51.84(12) . 1_655
O14 Ca3 O17 70.39(12) . 1_655
O11 Ca3 O17 66.29(12) . 1_655
O10 Ca3 O17 119.14(12) . 1_655
O5 Ca3 O17 121.78(13) 1_455 1_655
O7 Ca3 O17 117.30(12) 2_576 1_655
O20 Ca3 O7 150.25(17) 2_576 .
O9 Ca3 O7 102.79(13) . .
O8 Ca3 O7 70.85(12) . .
O14 Ca3 O7 52.67(12) . .
O11 Ca3 O7 124.42(13) . .
O10 Ca3 O7 121.43(12) . .
O5 Ca3 O7 50.79(12) 1_455 .
O7 Ca3 O7 72.03(13) 2_576 .
O17 Ca3 O7 85.03(12) 1_655 .
O20 Ca3 B2 173.7(2) 2_576 1_455
O9 Ca3 B2 102.04(16) . 1_455
O8 Ca3 B2 97.68(16) . 1_455
O14 Ca3 B2 31.74(15) . 1_455
O11 Ca3 B2 102.40(16) . 1_455
O10 Ca3 B2 93.17(16) . 1_455
O5 Ca3 B2 30.58(15) 1_455 1_455
O7 Ca3 B2 93.77(16) 2_576 1_455
O17 Ca3 B2 92.21(15) 1_655 1_455
O7 Ca3 B2 29.42(15) . 1_455
O20 Ca3 B6 77.98(18) 2_576 1_655
O9 Ca3 B6 140.23(16) . 1_655
O8 Ca3 B6 26.08(15) . 1_655
O14 Ca3 B6 86.51(15) . 1_655
O11 Ca3 B6 90.03(15) . 1_655
O10 Ca3 B6 143.34(15) . 1_655
O5 Ca3 B6 127.22(15) 1_455 1_655
O7 Ca3 B6 91.59(15) 2_576 1_655
O17 Ca3 B6 25.88(15) 1_655 1_655
O7 Ca3 B6 78.52(14) . 1_655
B2 Ca3 B6 97.37(17) 1_455 1_655
O26 V1 O25 63.7(7) . .
O26 V1 O23 43.7(6) . .
O25 V1 O23 105.3(5) . .
O26 V1 O27 107.0(7) . .
O25 V1 O27 142.3(7) . .
O23 V1 O27 65.6(6) . .
O26 V1 O4 110.4(5) . .
O25 V1 O4 113.5(4) . .
O23 V1 O4 106.6(4) . .
O27 V1 O4 104.0(6) . .
O26 V1 O22 137.6(6) . .
O25 V1 O22 117.4(6) . .
O23 V1 O22 106.4(4) . .
O27 V1 O22 43.6(5) . .
O4 V1 O22 107.0(3) . .
O26 V1 O22 114.0(6) . 2_665
O25 V1 O22 55.3(5) . 2_665
O23 V1 O22 138.6(4) . 2_665
O27 V1 O22 106.0(5) . 2_665
O4 V1 O22 114.6(3) . 2_665
O22 V1 O22 65.2(5) . 2_665
O26 V1 Ca2 26.5(5) . .
O25 V1 Ca2 84.0(4) . .
O23 V1 Ca2 21.5(3) . .
O27 V1 Ca2 80.5(5) . .
O4 V1 Ca2 119.84(15) . .
O22 V1 Ca2 114.3(3) . .
O22 V1 Ca2 121.5(3) 2_665 .
O24 V2 O20 122.5(5) . .
O24 V2 O21 42.6(5) . .
O20 V2 O21 127.0(4) . .
O24 V2 O1 118.5(5) . .
O20 V2 O1 108.6(3) . .
O21 V2 O1 122.3(3) . .
O24 V2 O19 45.3(5) . .
O20 V2 O19 92.9(4) . .
O21 V2 O19 87.3(4) . .
O1 V2 O19 105.7(3) . .
O24 V2 O21 106.6(5) . 2_475
O20 V2 O21 94.6(3) . 2_475
O21 V2 O21 64.1(5) . 2_475
O1 V2 O21 100.5(3) . 2_475
O19 V2 O21 148.8(4) . 2_475
O24 V2 Ca1 4.1(5) . 1_455
O20 V2 Ca1 126.3(2) . 1_455
O21 V2 Ca1 39.9(3) . 1_455
O1 V2 Ca1 116.45(16) . 1_455
O19 V2 Ca1 48.6(3) . 1_455
O21 V2 Ca1 104.1(2) 2_475 1_455
O7 B1 O6 111.4(5) . .
O7 B1 O3 111.3(5) . .
O6 B1 O3 108.2(5) . .
O7 B1 O9 107.2(5) . 2_576
O6 B1 O9 109.9(5) . 2_576
O3 B1 O9 108.8(5) . 2_576
O7 B1 Ca3 60.5(3) . 2_576
O6 B1 Ca3 144.0(4) . 2_576
O3 B1 Ca3 107.1(4) . 2_576
O9 B1 Ca3 50.9(3) 2_576 2_576
O18 B2 O7 115.3(5) 2_665 1_655
O18 B2 O5 111.7(5) 2_665 .
O7 B2 O5 108.3(5) 1_655 .
O18 B2 O14 108.6(5) 2_665 1_655
O7 B2 O14 107.7(5) 1_655 1_655
O5 B2 O14 104.7(4) . 1_655
O18 B2 Ca3 170.2(4) 2_665 1_655
O7 B2 Ca3 72.8(3) 1_655 1_655
O5 B2 Ca3 68.9(3) . 1_655
O14 B2 Ca3 62.4(3) 1_655 1_655
O11 B3 O12 124.7(5) . .
O11 B3 O15 121.2(5) . 2_666
O12 B3 O15 113.9(5) . 2_666
O11 B3 Ca2 172.5(4) . 2_666
O12 B3 Ca2 62.8(3) . 2_666
O15 B3 Ca2 51.3(3) 2_666 2_666
O10 B4 O11 106.1(5) . .
O10 B4 O16 111.6(5) . 1_556
O11 B4 O16 109.2(5) . 1_556
O10 B4 O13 112.9(5) . 2_566
O11 B4 O13 109.6(5) . 2_566
O16 B4 O13 107.4(5) 1_556 2_566
O10 B4 Ca3 55.2(3) . .
O11 B4 Ca3 54.3(3) . .
O16 B4 Ca3 109.3(3) 1_556 .
O13 B4 Ca3 143.2(4) 2_566 .
O2 B5 O10 113.3(5) 1_556 .
O2 B5 O17 110.1(5) 1_556 .
O10 B5 O17 109.6(5) . .
O2 B5 O12 112.8(5) 1_556 1_455
O10 B5 O12 105.1(4) . 1_455
O17 B5 O12 105.6(4) . 1_455
O2 B5 Ca2 173.6(4) 1_556 1_455
O10 B5 Ca2 72.7(3) . 1_455
O17 B5 Ca2 64.8(3) . 1_455
O12 B5 Ca2 66.3(3) 1_455 1_455
O9 B6 O17 124.4(5) . .
O9 B6 O8 121.2(5) . 1_455
O17 B6 O8 114.4(5) . 1_455
O9 B6 Ca3 172.9(4) . 1_455
O17 B6 Ca3 61.8(3) . 1_455
O8 B6 Ca3 53.0(3) 1_455 1_455
O18 B7 O4 122.2(6) . .
O18 B7 O3 122.6(6) . 2_565
O4 B7 O3 115.1(6) . 2_565
O18 B7 Ca1 172.9(5) . 2_565
O4 B7 Ca1 58.6(3) . 2_565
O3 B7 Ca1 57.0(3) 2_565 2_565
O13 B8 O14 117.7(5) . .
O13 B8 O15 120.1(5) . 1_455
O14 B8 O15 122.1(5) . 1_455
O13 B8 Ca2 53.4(3) . .
O14 B8 Ca2 64.4(3) . .
O15 B8 Ca2 173.4(4) 1_455 .
O6 B9 O5 115.4(5) 2_676 2_676
O6 B9 O8 120.8(5) 2_676 .
O5 B9 O8 123.5(5) 2_676 .
O6 B9 Ca2 55.4(3) 2_676 2_676
O5 B9 Ca2 60.0(3) 2_676 2_676
O8 B9 Ca2 172.1(4) . 2_676
O2 B10 O1 121.7(6) . .
O2 B10 O16 122.9(6) . .
O1 B10 O16 115.4(6) . .
O2 B10 Ca1 175.0(5) . .
O1 B10 Ca1 59.1(3) . .
O16 B10 Ca1 56.5(3) . .
B10 O1 V2 123.5(4) . .
B10 O1 Ca1 93.0(4) . .
V2 O1 Ca1 137.9(2) . .
B10 O2 B5 118.7(5) . 1_554
B7 O3 B1 118.8(5) 2_565 .
B7 O3 Ca1 94.7(4) 2_565 .
B1 O3 Ca1 144.5(4) . .
B7 O4 V1 128.0(4) . .
B7 O4 Ca1 93.1(4) . 2_565
V1 O4 Ca1 137.1(2) . 2_565
B9 O5 B2 123.2(5) 2_676 .
B9 O5 Ca2 93.3(3) 2_676 .
B2 O5 Ca2 130.5(3) . .
B9 O5 Ca3 120.9(4) 2_676 1_655
B2 O5 Ca3 80.5(3) . 1_655
Ca2 O5 Ca3 110.22(14) . 1_655
B9 O6 B1 122.2(5) 2_676 .
B9 O6 Ca2 98.6(3) 2_676 .
B1 O6 Ca2 138.7(3) . .
B1 O7 B2 115.1(4) . 1_455
B1 O7 Ca3 92.5(3) . 2_576
B2 O7 Ca3 137.0(3) 1_455 2_576
B1 O7 Ca3 132.9(3) . .
B2 O7 Ca3 77.8(3) 1_455 .
Ca3 O7 Ca3 107.97(13) 2_576 .
B6 O8 B9 118.7(5) 1_655 .
B6 O8 Ca3 100.9(3) 1_655 .
B9 O8 Ca3 140.1(4) . .
B6 O9 B1 122.3(5) . 2_576
B6 O9 Ca3 133.3(4) . .
B1 O9 Ca3 101.7(3) 2_576 .
B4 O10 B5 115.0(4) . .
B4 O10 Ca3 97.8(3) . .
B5 O10 Ca3 130.2(3) . .
B4 O10 Ca2 132.2(3) . 1_455
B5 O10 Ca2 78.0(3) . 1_455
Ca3 O10 Ca2 107.29(13) . 1_455
B3 O11 B4 122.3(5) . .
B3 O11 Ca3 137.3(4) . .
B4 O11 Ca3 98.1(3) . .
B3 O12 B5 123.0(5) . 1_655
B3 O12 Ca2 116.6(3) . .
B5 O12 Ca2 82.8(3) 1_655 .
B3 O12 Ca2 91.0(3) . 2_666
B5 O12 Ca2 135.5(3) 1_655 2_666
Ca2 O12 Ca2 108.47(14) . 2_666
B8 O13 B4 121.5(5) . 2_566
B8 O13 Ca2 100.6(3) . .
B4 O13 Ca2 136.4(3) 2_566 .
B8 O14 B2 121.0(5) . 1_455
B8 O14 Ca3 123.6(4) . .
B2 O14 Ca3 85.9(3) 1_455 .
B8 O14 Ca2 89.0(3) . .
B2 O14 Ca2 129.3(3) 1_455 .
Ca3 O14 Ca2 111.90(15) . .
B8 O15 B3 118.9(5) 1_655 2_666
B8 O15 Ca2 137.2(4) 1_655 .
B3 O15 Ca2 102.5(3) 2_666 .
B10 O16 B4 119.6(5) . 1_554
B10 O16 Ca1 95.4(4) . .
B4 O16 Ca1 144.7(4) 1_554 .
B6 O17 B5 120.3(5) . .
B6 O17 Ca2 123.0(3) . 1_455
B5 O17 Ca2 84.5(3) . 1_455
B6 O17 Ca3 92.4(3) . 1_455
B5 O17 Ca3 131.0(3) . 1_455
Ca2 O17 Ca3 108.51(14) 1_455 1_455
B7 O18 B2 119.7(5) . 2_665
O24 O19 V2 48.9(5) . .
O24 O19 Ca1 50.8(5) . 1_455
V2 O19 Ca1 99.7(4) . 1_455
V2 O20 Ca3 156.2(3) . 2_576
O24 O21 V2 52.2(6) . .
O24 O21 V2 167.4(8) . 2_475
V2 O21 V2 115.9(5) . 2_475
O24 O21 Ca1 60.0(6) . 1_455
V2 O21 Ca1 112.0(4) . 1_455
V2 O21 Ca1 132.2(4) 2_475 1_455
O27 O22 O25 139.4(10) . 2_665
O27 O22 V1 59.2(7) . .
O25 O22 V1 158.3(7) 2_665 .
O27 O22 V1 159.3(10) . 2_665
O25 O22 V1 52.5(5) 2_665 2_665
V1 O22 V1 114.8(5) . 2_665
O27 O22 Ca1 68.7(7) . .
O25 O22 Ca1 71.0(5) 2_665 .
V1 O22 Ca1 123.7(4) . .
V1 O22 Ca1 121.5(4) 2_665 .
O26 O23 V1 63.3(7) . .
O26 O23 O27 115.9(10) . .
V1 O23 O27 55.6(5) . .
O26 O23 Ca2 83.6(7) . .
V1 O23 Ca2 143.1(6) . .
O27 O23 Ca2 140.8(7) . .
O21 O24 O19 165.1(12) . .
O21 O24 V2 85.3(7) . .
O19 O24 V2 85.8(7) . .
O21 O24 Ca1 90.1(7) . 1_455
O19 O24 Ca1 99.7(7) . 1_455
V2 O24 Ca1 173.2(8) . 1_455
O22 O25 V1 72.2(6) 2_665 .
O22 O25 O26 123.3(9) 2_665 .
V1 O25 O26 57.2(6) . .
O22 O25 Ca1 70.2(5) 2_665 2_665
V1 O25 Ca1 139.2(7) . 2_665
O26 O25 Ca1 163.5(8) . 2_665
O23 O26 V1 73.0(8) . .
O23 O26 O25 128.4(11) . .
V1 O26 O25 59.1(6) . .
O23 O26 Ca2 67.5(7) . .
V1 O26 Ca2 137.2(8) . .
O25 O26 Ca2 143.3(8) . .
O22 O27 V1 77.2(8) . .
O22 O27 O23 131.1(11) . .
V1 O27 O23 58.8(5) . .
O22 O27 Ca1 80.3(8) . .
V1 O27 Ca1 148.5(8) . .
O23 O27 Ca1 148.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O24 2.154(10) 1_655
Ca1 O27 2.333(13) .
Ca1 O22 2.469(9) .
Ca1 O3 2.435(4) .
Ca1 O25 2.482(12) 2_665
Ca1 O16 2.451(4) .
Ca1 O4 2.473(5) 2_565
Ca1 O21 2.488(9) 1_655
Ca1 O1 2.515(4) .
Ca1 O19 2.738(10) 1_655
Ca1 B7 2.894(8) 2_565
Ca1 B10 2.926(7) .
Ca2 O23 2.301(9) .
Ca2 O15 2.463(4) .
Ca2 O13 2.477(4) .
Ca2 O26 2.475(12) .
Ca2 O6 2.524(4) .
Ca2 O5 2.631(4) .
Ca2 O17 2.642(4) 1_655
Ca2 O12 2.683(4) .
Ca2 O14 2.734(4) .
Ca2 O12 2.743(4) 2_666
Ca2 O10 2.836(4) 1_655
Ca2 B5 2.906(6) 1_655
Ca3 O20 2.329(5) 2_576
Ca3 O9 2.492(4) .
Ca3 O8 2.535(4) .
Ca3 O14 2.544(4) .
Ca3 O11 2.571(4) .
Ca3 O10 2.600(4) .
Ca3 O5 2.709(4) 1_455
Ca3 O7 2.740(4) 2_576
Ca3 O17 2.747(4) 1_655
Ca3 O7 2.799(4) .
Ca3 B2 2.863(7) 1_455
Ca3 B6 3.116(7) 1_655
V1 O26 1.554(11) .
V1 O25 1.588(12) .
V1 O23 1.663(9) .
V1 O27 1.604(13) .
V1 O4 1.830(5) .
V1 O22 1.822(9) .
V1 O22 1.905(9) 2_665
V2 O24 1.448(10) .
V2 O20 1.567(5) .
V2 O21 1.827(9) .
V2 O1 1.837(5) .
V2 O19 1.916(10) .
V2 O21 2.034(10) 2_475
V2 Ca1 3.596(2) 1_455
B1 O7 1.433(8) .
B1 O6 1.477(7) .
B1 O3 1.480(8) .
B1 O9 1.481(7) 2_576
B1 Ca3 3.146(6) 2_576
B2 O18 1.437(8) 2_665
B2 O7 1.439(7) 1_655
B2 O5 1.477(7) .
B2 O14 1.510(7) 1_655
B2 Ca3 2.863(7) 1_655
B3 O11 1.334(8) .
B3 O12 1.363(8) .
B3 O15 1.396(8) 2_666
B3 Ca2 3.083(7) 2_666
B4 O10 1.437(8) .
B4 O11 1.469(7) .
B4 O16 1.487(7) 1_556
B4 O13 1.494(7) 2_566
B5 O2 1.425(7) 1_556
B5 O10 1.456(7) .
B5 O17 1.487(7) .
B5 O12 1.503(7) 1_455
B5 Ca2 2.906(6) 1_455
B6 O9 1.345(8) .
B6 O17 1.361(8) .
B6 O8 1.395(8) 1_455
B6 Ca3 3.116(7) 1_455
B7 O18 1.344(9) .
B7 O4 1.374(8) .
B7 O3 1.377(8) 2_565
B7 Ca1 2.894(8) 2_565
B8 O13 1.354(8) .
B8 O14 1.360(8) .
B8 O15 1.389(8) 1_455
B9 O6 1.347(8) 2_676
B9 O5 1.363(8) 2_676
B9 O8 1.384(8) .
B9 Ca2 3.033(7) 2_676
B10 O2 1.341(8) .
B10 O1 1.370(8) .
B10 O16 1.383(8) .
O2 B5 1.425(7) 1_554
O3 B7 1.377(8) 2_565
O4 Ca1 2.473(5) 2_565
O5 B9 1.363(8) 2_676
O5 Ca3 2.709(4) 1_655
O6 B9 1.347(8) 2_676
O7 B2 1.439(7) 1_455
O7 Ca3 2.740(4) 2_576
O8 B6 1.395(8) 1_655
O9 B1 1.481(7) 2_576
O10 Ca2 2.836(4) 1_455
O12 B5 1.503(7) 1_655
O12 Ca2 2.743(4) 2_666
O13 B4 1.494(7) 2_566
O14 B2 1.510(7) 1_455
O15 B8 1.389(8) 1_655
O15 B3 1.396(8) 2_666
O16 B4 1.487(7) 1_554
O17 Ca2 2.642(4) 1_455
O17 Ca3 2.747(4) 1_455
O18 B2 1.437(8) 2_665
O19 O24 1.365(14) .
O19 Ca1 2.738(10) 1_455
O20 Ca3 2.329(5) 2_576
O21 O24 1.241(14) .
O21 V2 2.034(10) 2_475
O21 Ca1 2.488(9) 1_455
O22 O27 1.288(15) .
O22 O25 1.645(16) 2_665
O22 V1 1.905(9) 2_665
O23 O26 1.203(16) .
O23 O27 1.772(16) .
O24 Ca1 2.154(10) 1_455
O25 O22 1.645(16) 2_665
O25 O26 1.659(17) .
O25 Ca1 2.482(12) 2_665
